Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003608

Phytochemical name: beta-Sitostenone

Synonymous chemical names:
β-sitostenone, Stigmast-4-en-3-one, sitostenone beta-, stigmast-4-en 3-one, beta-rosasterol, sitostenone, b-, 4-stigmasten-3-one, stigmast-4-en-3-one

External chemical identifiers:
CID:CID_60123241, SureChEMBL:SCHEMBL13324317

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H](C1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C

InChI:
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24?,25?,26?,27?,28+,29-/m1/s1

InChIKey:
RUVUHIUYGJBLGI-AXAJWWPKSA-N

DeepSMILES:
CC[C@@H]CC)C))CC[C@H]CCCC[C@]5C)CCCC6CCC=CC=O)CC[C@]%106C))))))))))))))))))C

Functional groups:
CC(=O)C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C4CCCC4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.396

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Chemical structure download